5282714
  -OEChem-08130916292D

 24 23  0     0  0  0  0  0  0999 V2000
    2.5369   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5282714

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAgAAAICAAAAEgABAIAAQAAEAAAgAAIEYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-oct-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-octenoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-oct-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-oct-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-oct-2-enoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+

> <PUBCHEM_NIST_INCHIKEY>
CWMPPVPFLSZGCY-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
142.09938

> <PUBCHEM_MOLECULAR_FORMULA>
C8H14O2

> <PUBCHEM_MOLECULAR_WEIGHT>
142.19556

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.09938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
10508402

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
2944652532

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2E)-2-Octenoic acid
2-Octenoic acid

> <PUBCHEM_XREF_EXT_ID>
2944652532

> <PUBCHEM_EXT_DATASOURCE_URL>
http://webbook.nist.gov/chemistry/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?ID=C1470504

> <PUBCHEM_CID_ASSOCIATIONS>
5282714  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$